[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2-thiophen-2-yl-1,3-thiazol-4-yl)methanone;dihydrochloride

C19H21Cl2N3OS2 — CID 120745042

IUPAC[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2-thiophen-2-yl-1,3-thiazol-4-yl)methanone;dihydrochloride
SMILESCl.Cl.NC[C@@H]1CN(C(=O)c2csc(-c3cccs3)n2)C[C@H]1c1ccccc1
InChIInChI=1S/C19H19N3OS2.2ClH/c20-9-14-10-22(11-15(14)13-5-2-1-3-6-13)19(23)16-12-25-18(21-16)17-7-4-8-24-17;;/h1-8,12,14-15H,9-11,20H2;2*1H/t14-,15+;;/m1../s1
InChIKeyDPXBAJYYRSBRLP-AMTWEWDESA-N
MW442.44 g/mol
LogP4.53
Rot. Bonds4

About [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2-thiophen-2-yl-1,3-thiazol-4-yl)methanone;dihydrochloride

[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2-thiophen-2-yl-1,3-thiazol-4-yl)methanone;dihydrochloride (PubChem CID 120745042) has the molecular formula C19H21Cl2N3OS2 and a molecular weight of 442.44 g/mol. Its IUPAC name is [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2-thiophen-2-yl-1,3-thiazol-4-yl)methanone;dihydrochloride.

Molecular Properties

Compound Name[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2-thiophen-2-yl-1,3-thiazol-4-yl)methanone;dihydrochloride
PubChem CID120745042
Molecular FormulaC19H21Cl2N3OS2
Molecular Weight442.44 g/mol
Exact Mass441.05
IUPAC Name[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2-thiophen-2-yl-1,3-thiazol-4-yl)methanone;dihydrochloride
SMILESCl.Cl.NC[C@@H]1CN(C(=O)c2csc(-c3cccs3)n2)C[C@H]1c1ccccc1
InChIInChI=1S/C19H19N3OS2.2ClH/c20-9-14-10-22(11-15(14)13-5-2-1-3-6-13)19(23)16-12-25-18(21-16)17-7-4-8-24-17;;/h1-8,12,14-15H,9-11,20H2;2*1H/t14-,15+;;/m1../s1
InChIKeyDPXBAJYYRSBRLP-AMTWEWDESA-N
XLogP4.53
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.44
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]methanone
CID 120743040
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[2-(methoxymethyl)-1,3-thiazol-4-yl]methanone
CID 120745179
4-methyl-1-(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 63720117
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(3-methylsulfanylthiophen-2-yl)methanone;hydrochloride
CID 120745110
phenyl-[4-(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)piperazin-1-yl]methanone
CID 78813030
[6-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-2-pyridinyl]-pyrrolidin-1-ylmethanone
CID 120743988
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2-pyridin-4-yl-1,3-thiazol-5-yl)methanone;dihydrochloride
CID 120741704
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[2-(methoxymethyl)-1,3-thiazol-4-yl]methanone;hydrochloride
CID 120749551
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]methanone;hydrochloride
CID 120747391
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(5-methylpyrazin-2-yl)methanone;dihydrochloride
CID 120741824
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-thiophen-2-ylethanone
CID 120745997
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]methanone
CID 120748288

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2-thiophen-2-yl-1,3-thiazol-4-yl)methanone;dihydrochloride?
The IUPAC name of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2-thiophen-2-yl-1,3-thiazol-4-yl)methanone;dihydrochloride (CID 120745042) is [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2-thiophen-2-yl-1,3-thiazol-4-yl)methanone;dihydrochloride.
What is the SMILES notation for [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2-thiophen-2-yl-1,3-thiazol-4-yl)methanone;dihydrochloride?
The canonical SMILES for [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2-thiophen-2-yl-1,3-thiazol-4-yl)methanone;dihydrochloride is Cl.Cl.NC[C@@H]1CN(C(=O)c2csc(-c3cccs3)n2)C[C@H]1c1ccccc1.
What is the InChIKey of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2-thiophen-2-yl-1,3-thiazol-4-yl)methanone;dihydrochloride?
The InChIKey is DPXBAJYYRSBRLP-AMTWEWDESA-N. The full InChI is InChI=1S/C19H19N3OS2.2ClH/c20-9-14-10-22(11-15(14)13-5-2-1-3-6-13)19(23)16-12-25-18(21-16)17-7-4-8-24-17;;/h1-8,12,14-15H,9-11,20H2;2*1H/t14-,15+;;/m1../s1.
What are the key properties of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2-thiophen-2-yl-1,3-thiazol-4-yl)methanone;dihydrochloride?
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2-thiophen-2-yl-1,3-thiazol-4-yl)methanone;dihydrochloride has a molecular weight of 442.44 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2-thiophen-2-yl-1,3-thiazol-4-yl)methanone;dihydrochloride is sourced from PubChem (CID 120745042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).